Information card for entry 1519019

Structure parameters

• Formula: C20 H18 N4 O S
• Calculated formula: C20 N4 O S
• SMILES: S(CC(O)c1ncc2ncn(c2n1)Cc1ccccc1)c1ccccc1
• Title of publication: Addition and Cycloaddition to 2- and 8-Vinylpurines
• Authors of publication: Liu, Fushen; Dalhus, Bjorn; Gundersen, Lise-Lotte; Rise, Frode
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1999
• Journal volume: 53
• Pages of publication: 269 - 279
• a: 36.6951 ± 0.0011 Å
• b: 12.5877 ± 0.0005 Å
• c: 8.0725 ± 0.0002 Å
• α: 90°
• β: 101.099 ± 0.002°
• γ: 90°
• Cell volume: 3659 ± 0.2 ų
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1187
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No